Chemical Properties of 1,3-Dioxepane (CAS 505-65-7)

InChI

InChI=1S/C5H10O2/c1-2-4-7-5-6-3-1/h1-5H2

InChI Key

CZLMRJZAHXYRIX-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

C1CCOCOC1

Molecular Weight¹

102.13

CAS

505-65-7

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-3009.00	kJ/mol	NIST
ΔfH°gas	-373.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.33	kJ/mol	Joback Calculated Property
ΔvapH°	40.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	NIST
log10WS	0.42		Relay (1.0) Calculated Property
logPoct/wat	0.771		Crippen Calculated Property
McVol	82.190	ml/mol	McGowan Calculated Property
Pc	4736.62	kPa	Joback Calculated Property
Inp	[795.00; 829.00]
Inp	795.00		NIST
Inp	827.00		NIST
Inp	802.00		NIST
Inp	829.00		NIST
Inp	829.00		NIST
Inp	795.00		NIST
I	1176.00		NIST
S°gas	338.60 ± 4.80	J/mol×K	NIST
Tboil	397.43	K	Relay (1.0) Calculated Property
Tc	596.50	K	Relay (1.0) Calculated Property
Tfus	221.01	K	Relay (1.0) Calculated Property
Vc	0.288	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[101.00; 296.52]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.36800e+01
Coefficient B			6.11800e-01
Coefficient C			-3.10400e-04
Coefficient D			3.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	101.00	J/mol×K	273.00	Calculated Property
Cp,gas	135.63	J/mol×K	353.78	Calculated Property
Cp,gas	166.75	J/mol×K	434.56	Calculated Property
Cp,gas	194.48	J/mol×K	515.33	Calculated Property
Cp,gas	218.94	J/mol×K	596.11	Calculated Property
Cp,gas	240.26	J/mol×K	676.89	Calculated Property
Cp,gas	258.55	J/mol×K	757.67	Calculated Property
Cp,gas	273.94	J/mol×K	838.44	Calculated Property
Cp,gas	286.56	J/mol×K	919.22	Calculated Property
Cp,gas	296.52	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0249022; 0.0002661]	Pa×s	[207.35; 429.31]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.24717e+01
Coefficient B			1.82031e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			207.35
Temperature range, max.			429.31
η	0.0249022	Pa×s	207.35	Calculated Property
η	0.0097940	Pa×s	232.01	Calculated Property
η	0.0046086	Pa×s	256.67	Calculated Property
η	0.0024750	Pa×s	281.34	Calculated Property
η	0.0014693	Pa×s	306.00	Calculated Property
η	0.0009428	Pa×s	330.66	Calculated Property
η	0.0006434	Pa×s	355.32	Calculated Property
η	0.0004614	Pa×s	379.99	Calculated Property
η	0.0003446	Pa×s	404.65	Calculated Property
η	0.0002661	Pa×s	429.31	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxepane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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